Table 1.
Statistics on the atomization energies of 148 neutral molecules from the G2 test set computed at the rimp2/pvdz level
| erfc(ωr)/r
|
||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Error | rimp2 | 0.01 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | 1 | 10 | 100 | 1,000 | Overlap |
| MAE | 0.08 | 0.08 | 0.08 | 0.08 | 0.11 | 0.14 | 0.17 | 0.19 | 0.21 | 0.23 | 0.25 | 0.27 | 0.52 | 0.52 | 0.52 | 0.52 |
| MAXE | 0.27 | 0.27 | 0.28 | 0.39 | 0.53 | 0.62 | 0.68 | 0.73 | 0.79 | 0.86 | 0.93 | 1.01 | 2.26 | 2.24 | 2.24 | 2.24 |
| RMS | 0.10 | 0.10 | 0.09 | 0.11 | 0.16 | 0.19 | 0.22 | 0.25 | 0.28 | 0.30 | 0.33 | 0.35 | 0.68 | 0.68 | 0.68 | 0.68 |
For rimp2, the Coulomb metric was used, and all other data were obtained by using the attenuated Coulomb metric, erfc(ωr)/r, at varying ω values. Energies are in kcal/mol. MAE, mean absolute error; MAXE, maximum absolute error; RMS, root mean square error.